Related papers: Electronic Structure of Multiple Dots
We study the properties of a few-electron system confined in coupled elongated quantum dots (QDs) using a model Gaussian potential and the numerical exact diagonalization technique. In the absence of magnetic fields, as the aspect ratio $r$…
We have evaluated hyperfine-induced electron spin dynamics for two electrons confined to a double quantum dot. Our quantum solution accounts for decay of a singlet-triplet correlator even in the presence of a fully static nuclear spin…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
Density functional theory (DFT) calculations are used to study the magnetic and ferroelectric properties of Sr$_{1-x}$Ba$_{x}$MnO$_3$, with focus on $x=0.5$, under isotropic volume expansion/compression and biaxial strain. Our results…
The electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT+HIA and DFT+ED). The influence of the electron…
We study the magnetic field induced singlet/triplet transition for two electrons in vertically coupled quantum dots by exact diagonalization of the Coulomb interaction. We identify the different mechanisms occurring in the transition,…
Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…
We use first-principles density functional theory (DFT) within the local density approx- imation (LDA) to ascertain the ground state structure of real and theoretical compounds with the formula ABS3 (A = K, Rb, Cs, Ca, Sr, Ba, Tl, Sn, Pb,…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…
We study electronic structures of two-dimensional quantum dots in high magnetic fields using the density-functional theory (DFT) and the exact diagonalization (ED). With increasing magnetic field, beyond the formation of the totally…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
We consider two interacting electrons in a semiconductor quantum dot structure which consists of a small dot within a larger dot, and demonstrate a singlet-triplet filtering mechanism which involves spin-dependent resonances and can…
We present an experimental study of electron-electron exchange interaction in self-assembled CdTe/ZnTe quantum dots based on the photoluminescence measurements. The character and strength of this interaction are obtained by simultaneous…
We present a theoretical study of a four-electron four-quantum-dot system based on molecular orbital methods, which hosts a pair of singlet-triplet spin qubits. We explicitly take into account of the admixture of electron wave functions in…
We investigate the properties of many-electron systems in two-dimensional polygonal (triangle, square, pentagon, hexagon) potential wells by using the density functional theory. The development of the ground state electronic structure as a…
The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated…
We present an exact calculation of the single-electron energies and wave-functions for any bound state in a realistic Si-SiO2 spherical quantum dot, including the material dependence of the electron effective mass. The influence of dot…